About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
|
Accelerated Discovery and Qualification of Nuclear Materials for Energy Applications
|
Presentation Title |
Point Defect Capture Characteristics and Stress States of Dislocation Loops in α-zirconium |
Author(s) |
Jose F. March-Rico, Brian D. Wirth |
On-Site Speaker (Planned) |
Jose F. March-Rico |
Abstract Scope |
The accuracy of mesoscale computational techniques such as cluster dynamics (CD) is dependent upon mechanistically-informed input from lower-length scale techniques such as molecular dynamics (MD). In this work, we use a modern interatomic potential for hcp α-Zr to assess point defect capture characteristics to interstitial a-loops, vacancy a-loops, and vacancy c-loops through MD simulations.
Spontaneous capture distances (defined as the distance at which the binding energy dropped to half of its maximum value) are compared to the distances needed to reduce the binding below the thermal energy kT. Spontaneous capture distances are correlated to the gradient of the potential energy field while long-range thermal drift capture is correlated to the stress field of the loop. Short-range spontaneous capture (~1-10 Å) favors interstitials while long-range thermal drift (>10 Å) favors vacancy capture under certain circumstances.
Input parameters for point defect capture are provided for incorporation into CD frameworks. |
Proceedings Inclusion? |
Planned: |
Keywords |
Nuclear Materials, Modeling and Simulation, Other |